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MMsINC code: MMs01731193

Type: Ionized
Formula: C₁₆H₁₅N₂O₃S-

SMILES:

S=C(Nc1ccccc1)NC(Cc1ccc(O)cc1)C(=O)[O-]

InChI:

InChI=1/C16H16N2O3S/c19-13-8-6-11(7-9-13)10-14(15(20)21)18-16(22)17-12-4-2-1-3-5-12/h1-9,14,19H,10H2,(H,20,21)(H2,17,18,22)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.829 kcal/mol

Physical Properties
Molecular Weight: 315.373 g/mol	logS: -4.36854	SlogP: 1.03977	Reactive groups: 0

Topological Properties
Globularity: 0.111258	Sterimol/B1: 3.84241	Sterimol/B2: 3.84347	Sterimol/B3: 4.65003
Sterimol/B4: 7.17189	Sterimol/L: 14.2233

Surface and Volume Properties
Accessible surface: 546.072	Positive charged surface: 277.479	Negative charged surface: 268.593	Volume: 293.25
Hydrophobic surface: 357.388	Hydrophilic surface: 188.684

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs01731192
IBS-ZINC00174776